5-acetyl-2-(1H-1,2,4-triazol-1-yl) benzonitrile | 1095275-23-2

• 分子结构分类: 有机化合物 - 有机氧化合物
• 英文名称: 5-acetyl-2-(1H-1,2,4-triazol-1-yl) benzonitrile
• 英文别名: 5-acetyl-2-(1H-1,2,4-triazol-1-yl)benzonitrile；5-acetyl-2-(1,2,4-triazol-1-yl)benzonitrile
• CAS: 1095275-23-2
• 化学式: C₁₁H₈N₄O
• 分子量: 212.211
• InChiKey: DPGGSEMMJAJMBH-UHFFFAOYSA-N

物化性质

• 沸点：
  464.6±55.0 °C(Predicted)
• 密度：
  1.27±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  1.1
• 重原子数：
  16
• 可旋转键数：
  2
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.09
• 拓扑面积：
  71.6
• 氢给体数：
  0
• 氢受体数：
  4

反应信息

• 作为反应物：
  描述：

  5-acetyl-2-(1H-1,2,4-triazol-1-yl) benzonitrile 、 3', 5'-二氯-2, 2, 2-三氟苯乙酮 在 三正丁胺 作用下， 以 甲苯 为溶剂， 反应 24.0h， 以56%的产率得到5-(3-(3,5-dichlorophenyl)-4,4,4-trifluoro-3-hydroxybutanoyl)-2-(1H-1,2,4-triazol-1-yl) benzonitrile
  参考文献：
  名称：

  EP2172462

  摘要：

  公开号：

文献信息

• METHOD FOR PRODUCTION OF 3-HYDROXYPROPAN-1-ONE COMPOUND FOR PRODUCTION OF 2- PROPEN-1-ONE COMPOUND AND METHOD FOR PRODUCTION OF ISOXAZLINE COMPOUND
  申请人：Yaosaka Manabu

  公开号：US20100137612A1

  公开（公告）日：2010-06-03

  There is provided a novel intermediate for producing pesticides. A method for producing 1,3-bis(substituted phenyl)-3-substituted-3-hydroxypropan-1-one compound of Formula (3) comprises reacting an aromatic ketone compound of Formula (4) and a substituted acetophenone compound of Formula (5) as starting raw materials in an organic solvent or water in the presence or absence of an additive in the presence of a base in a suspended state. A method for producing 1,3-bis(substituted phenyl)-3-substituted-2-propen-2-one compound of Formula (2) comprises dehydrating the compound of Formula (3). A method for producing compound (2) in one step comprises reacting compound (4) and compound (5) to obtain compound (3). Further, a method for producing an isoxazoline compound of Formula (1) comprises reacting compound (2) and a hydroxylamine in an aliphatic or an aromatic hydrocarbon solvent which is optionally substituted by a halogen atom by adding an additive selected from a phase-transfer catalyst, a C 1 -C 6 alcohol and an aprotic polar solvent in the presence of a base and water.

  提供了一种生产杀虫剂的新型中间体。生产公式（3）的1,3-双（取代苯基）-3-取代-3-羟基丙酮化合物的方法包括在有机溶剂或水中，在碱的存在下，在悬浮状态下以起始原料反应公式（4）的芳香酮化合物和公式（5）的取代乙酰苯酮化合物，有或无添加剂的情况下。生产公式（2）的1,3-双（取代苯基）-3-取代-2-丙烯-2-酮化合物的方法包括脱水公式（3）的化合物。一步生产化合物（2）的方法包括反应化合物（4）和化合物（5）以获得化合物（3）。此外，生产公式（1）的异噁唑啉化合物的方法包括在脂肪族或芳香族烃溶剂中反应化合物（2）和羟胺，该烃溶剂可由卤素原子选择性取代，通过添加选择自相转移催化剂、C1-C6醇和无水极性溶剂中的一种添加剂，在碱和水的存在下。
• Method for production of 3-hydroxypropan-1-one compound, method for production of 2-propen-1-one compound and method for production of isoxazoline compound
  申请人：Yaosaka Manabu

  公开号：US08952175B2

  公开（公告）日：2015-02-10

  There is provided a novel intermediate for producing pesticides. A method for producing the compound of Formula (3) comprises reacting an aromatic ketone compound of Formula (4) and a substituted acetophenone compound of Formula (5) as starting raw materials in an organic solvent or water in the presence or absence of an additive in the presence of a base in a suspended state. A method may comprise dehydrating the compound of Formula (3). A method for producing compound (2) in one step comprises reacting compound (4) and compound (5) to obtain compound (3). Further, a method for producing an isoxazoline compound of Formula (1) comprises reacting compound (2) and a hydroxylamine in an aliphatic or an aromatic hydrocarbon solvent which is optionally substituted by a halogen atom by adding an additive selected from a phase-transfer catalyst, a C1-C6 alcohol and an aprotic polar solvent in the presence of a base and water.

  提供了一种新型杀虫剂中间体。一种制备化合物（3）的方法包括在有机溶剂或水中，在基础物质的存在下或不存在添加剂的情况下，以悬浮状态反应化合物（4）的芳香酮化合物和化合物（5）的取代乙酰苯酮化合物作为起始原料。该方法可以包括脱水化合物（3）。一种一步制备化合物（2）的方法包括反应化合物（4）和化合物（5）以获得化合物（3）。此外，一种制备式（1）异噁唑烷化合物的方法包括在脂肪族或芳香族碳氢溶剂中反应化合物（2）和羟胺，所述溶剂可以选择性地被卤素原子取代，通过添加相转移催化剂、C1-C6醇和无水极性溶剂中选择的添加剂，在存在碱和水的情况下。
• METHOD FOR PRODUCTION OF 3-HYDROXYPROPAN-1-ONE COMPOUND, METHOD FOR PRODUCTION OF 2-PROPEN-1-ONE COMPOUND AND METHOD FOR PRODUCTION OF ISOXAZOLINE COMPOUND
  申请人：NISSAN CHEMICAL INDUSTRIES, LTD.

  公开号：US20150119576A1

  公开（公告）日：2015-04-30

  There is provided a novel intermediate for producing pesticides. A method for producing the compound of Formula (3) comprises reacting an aromatic ketone compound of Formula (4) and a substituted acetophenone compound of Formula (5) as starting raw materials in an organic solvent or water in the presence or absence of an additive in the presence of a base in a suspended state. A method may comprise dehydrating the compound of Formula (3). A method for producing compound (2) in one step comprises reacting compound (4) and compound (5) to obtain compound (3). Further, a method for producing an isoxazoline compound of Formula (1) comprises reacting compound (2) and a hydroxylamine in an aliphatic or an aromatic hydrocarbon solvent which is optionally substituted by a halogen atom by adding an additive selected from a phase-transfer catalyst, a C 1 -C 6 alcohol and an aprotic polar solvent in the presence of a base and water.

  提供了一种用于生产杀虫剂的新型中间体。一种制备化合物（3）的方法包括在有机溶剂或水中，在存在或不存在添加剂的情况下，在悬浮状态下，在碱的存在下，以芳香酮化合物（4）和取代的苯乙酮化合物（5）作为起始原料进行反应。该方法可以包括脱水化合物（3）。制备化合物（2）的一步法包括将化合物（4）和化合物（5）反应以获得化合物（3）。此外，制备式（1）的异噁唑烷化合物的方法包括在脂肪族或芳香族碳氢溶剂中，通过在存在碱和水的情况下添加相转移催化剂、C1-C6醇和无水极性溶剂中选择的添加剂，将化合物（2）和羟肟反应。
• METHOD FOR PRODUCTION OF 3-HYDROXYPROPAN-1-ONE COMPOUND, METHOD FOR PRODUCTION OF 2-PROPEN-1-ONE COMPOUND, AND METHOD FOR PRODUCTION OF ISOXAZOLINE COMPOUND
  申请人：Nissan Chemical Industries, Ltd.

  公开号：EP2172462A1

  公开（公告）日：2010-04-07

  There is provided a novel intermediate for producing pesticides. A method for producing 1,3-bis(substituted phenyl)-3-substituted-3-hydroxypropan-1-one compound of Formula (3) comprises reacting an aromatic ketone compound of Formula (4) and a substituted acetophenone compound of Formula (5) as starting raw materials in an organic solvent or water in the presence or absence of an additive in the presence of a base in a suspended state. A method for producing 1,3-bis(substituted phenyl)-3-substituted-2-propen-2-one compound of Formula (2) comprises dehydrating the compound of Formula (3). A method for producing compound (2) in one step comprises reacting compound (4) and compound (5) to obtain compound (3). Further, a method for producing an isoxazoline compound of Formula (1) comprises reacting compound (2) and a hydroxylamine in an aliphatic or an aromatic hydrocarbon solvent which is optionally substituted by a halogen atom by adding an additive selected from a phase-transfer catalyst, a C1-C6 alcohol and an aprotic polar solvent in the presence of a base and water.

  本发明提供了一种生产杀虫剂的新型中间体。一种生产 1,3-双(取代苯基)-3-取代-3-羟基-1-丙酮的式(3)化合物的方法包括：以式(4)的芳香酮化合物和式(5)的取代苯乙酮化合物为起始原料，在有机溶剂或水中，在碱存在或不存在添加剂的情况下，以悬浮状态进行反应。一种生产 1，3-双(取代苯基)-3-取代-2-丙烯-2-酮的式(2)化合物的方法包括使式(3)化合物脱水。一步法生产化合物（2）的方法包括使化合物（4）和化合物（5）反应得到化合物（3）。此外，一种生产式（1）异噁唑啉化合物的方法包括在一种脂肪族或芳香族烃溶剂中使化合物（2）和羟胺反应，该溶剂可通过添加一种选自相变催化剂、C1-C6 醇和壬烷极性溶剂的添加剂，在碱和水的存在下任选被卤原子取代。
• US8952175B2
  申请人：——

  公开号：US8952175B2

  公开（公告）日：2015-02-10